N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide

C22H23N5O5 — CID 118652109

IUPACN-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccccc3C#N)OC[C@]2(CNC(=O)c2ccnnc2)O1
InChIInChI=1S/C22H23N5O5/c1-21(2)31-18-17(11-24-20(29)16-6-4-3-5-14(16)9-23)30-13-22(18,32-21)12-25-19(28)15-7-8-26-27-10-15/h3-8,10,17-18H,11-13H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22+/m1/s1
InChIKeyYRIXKVKWBSMMQD-HMFYCAOWSA-N
MW437.46 g/mol
LogP0.80
Rot. Bonds6

About N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide

N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide (PubChem CID 118652109) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide
PubChem CID118652109
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC NameN-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccccc3C#N)OC[C@]2(CNC(=O)c2ccnnc2)O1
InChIInChI=1S/C22H23N5O5/c1-21(2)31-18-17(11-24-20(29)16-6-4-3-5-14(16)9-23)30-13-22(18,32-21)12-25-19(28)15-7-8-26-27-10-15/h3-8,10,17-18H,11-13H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22+/m1/s1
InChIKeyYRIXKVKWBSMMQD-HMFYCAOWSA-N
XLogP0.80
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide (CID 118652109) is N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide is CC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccccc3C#N)OC[C@]2(CNC(=O)c2ccnnc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide?
The InChIKey is YRIXKVKWBSMMQD-HMFYCAOWSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-21(2)31-18-17(11-24-20(29)16-6-4-3-5-14(16)9-23)30-13-22(18,32-21)12-25-19(28)15-7-8-26-27-10-15/h3-8,10,17-18H,11-13H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide?
N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-6-[[(2-cyanobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 118652109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).